ACCESSION: MSBNK-CASMI_2016-SM811601
RECORD_TITLE: 4-Isopropylaniline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8116

CH$NAME: 4-Isopropylaniline
CH$NAME: 4-propan-2-ylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃N
CH$EXACT_MASS: 135.10480
CH$SMILES: CC(C)C1=CC=C(C=C1)N
CH$IUPAC: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
CH$LINK: CAS 99-88-7
CH$LINK: CHEBI 43405
CH$LINK: PUBCHEM CID:7464
CH$LINK: INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13853758
CH$LINK: COMPTOX DTXSID20243932

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.208 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 136.1119
MS$FOCUSED_ION: PRECURSOR_M/Z 136.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-2900000000-a9b34529b57bdf58535e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.67
  79.0543 C6H7+ 1 79.0542 0.63
  91.0542 C7H7+ 1 91.0542 -0.09
  93.0573 C6H7N+ 1 93.0573 -0.17
  94.0651 C6H8N+ 1 94.0651 -0.02
  95.0491 C6H7O+ 1 95.0491 0.04
  103.0543 C8H7+ 1 103.0542 0.64
  104.062 C8H8+ 1 104.0621 -0.61
  117.0699 C9H9+ 1 117.0699 -0.11
  119.0857 C9H11+ 1 119.0855 1.76
  120.0808 C8H10N+ 1 120.0808 -0.13
  121.0886 C8H11N+ 1 121.0886 0.13
  136.112 C9H14N+ 1 136.1121 -0.28
  147.0916 C9H11N2+ 1 147.0917 -0.33
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0385 599596.6 1
  79.0543 523349.6 1
  91.0542 7645768.5 24
  93.0573 661756.6 2
  94.0651 75469264 245
  95.0491 715579.9 2
  103.0543 450950.2 1
  104.062 699295.4 2
  117.0699 1073723.2 3
  119.0857 360386.3 1
  120.0808 680036.2 2
  121.0886 3650287.5 11
  136.112 306511968 999
  147.0916 1113882.1 3
//